GENERAL INFO

Title: Int2_SM5b_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88128
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H25AuP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1254.21006997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9442 1.2788 -4.6046 5.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0768 -141.2821 -121.0480 2.7269 0.4722 -0.4954

JOB |

Energies

Energy Value Units
SCF Done: -1254.21006997 Eh
Zero-point correction 0.395703 Eh
Thermal correction to Energy 0.419572 Eh
Thermal correction to Enthalpy 0.420516 Eh
Thermal correction to Gibbs Free Energy 0.340045 Eh
Sum of electronic and zero-point Energies -1253.814367 Eh
Sum of electronic and thermal Energies -1253.790498 Eh
Sum of electronic and thermal Enthalpies -1253.789554 Eh
Sum of electronic and thermal Free Energies -1253.870025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9442 1.2788 -4.6046 5.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0768 -141.2821 -121.0480 2.7269 0.4722 -0.4954

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